[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone

C16H21N5O3 — CID 56901650

IUPAC[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
SMILESCn1nnc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)n1
InChIInChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3
InChIKeyWFRWALQUTLGZLQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.23
Rot. Bonds3

About [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone

[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone (PubChem CID 56901650) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
PubChem CID56901650
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
SMILESCn1nnc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)n1
InChIInChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3
InChIKeyWFRWALQUTLGZLQ-UHFFFAOYSA-N
XLogP0.23
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The IUPAC name of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone (CID 56901650) is [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone is Cn1nnc(-c2ccc(C(=O)N3CCCC(O)(CO)CC3)cc2)n1.
What is the InChIKey of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The InChIKey is WFRWALQUTLGZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-20-18-14(17-19-20)12-3-5-13(6-4-12)15(23)21-9-2-7-16(24,11-22)8-10-21/h3-6,22,24H,2,7-11H2,1H3.
What are the key properties of [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone has a molecular weight of 331.38 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 56901650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).